GENERAL INFO

Title: 000281992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N4O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1023.84504585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4588 -1.1992 -1.1640 2.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2625 -109.3098 -120.5981 -18.2822 -20.2312 -3.2295

JOB |

Energies

Energy Value Units
SCF Done: -1023.84504911 Eh
Zero-point correction 0.299993 Eh
Thermal correction to Energy 0.322263 Eh
Thermal correction to Enthalpy 0.323207 Eh
Thermal correction to Gibbs Free Energy 0.242639 Eh
Sum of electronic and zero-point Energies -1023.545056 Eh
Sum of electronic and thermal Energies -1023.522786 Eh
Sum of electronic and thermal Enthalpies -1023.521842 Eh
Sum of electronic and thermal Free Energies -1023.602410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8705 -0.5671 -1.0510 2.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3680 -94.0566 -119.2980 -14.9296 -18.9520 4.5701

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